leonarski_fandClaude Opus 5.5
fcddbd1b63
A first pass now acts on its validation frames at once (as before part B). Where
it decided a near tie that later frames can re-check, the copy of the run taken
as that pass began is kept; after the run - when every frame is in, live too, and
nothing else holds the card - the pass is run again on it as a probe deciding
late, and its outcome (lattice, path, centre, spot settings, carried centres) is
compared with the early one. Only where a re-check ends elsewhere is the run made
again, every near tie decided late: the same answer as deciding late throughout.
A run that found no lattice after carrying a near tie is made again likewise.
Live, no near tie holds the run up. In a simulated collection (frames readable
at 10 ms each, 3 repeats) the pass-1 first pass ends when the base's does (9.8
vs 10.1 s, 13.9 vs 14.0 s, 15.1 vs 15.6 s) where deciding late waited for the
end of the collection (17.9, 21.7, 23.5 s); the result follows the last frame by
+1.0/+4.6/+14.8 s against the base's +0.6/+4.1/+13.3 s (deciding late: +2.3/
+10.3/+23.1 s) - the difference is the re-checks. A set whose near tie overturns
pays a second run (+25 s on one).
Validation (78 open+inhouse sets incl. the ci tier, 14 private): p.hkl identical
to deciding late throughout on all 92 (one private set compared at this base,
the rest at e39e40f95, from which this base is output-identical on them);
identical to the base except the 3 sets where deciding late changes it (one R32
set, R_meas 86.6 -> 82.2%; two unscored small molecules). Re-checks ran on 50
sets (135 first passes; replayed deciding early, none reports a difference); the
run was made again on 6 (4 overturns, 2 no-crystal controls). Re-check time on
the other 46: median 0.9 s (7.6% of the run), at most 18 s.
Co-Authored-By: Claude Opus 5.5 (1M context) <noreply@anthropic.com>
Jungfraujoch
Application to receive and analyse data from the PSI JUNGFRAU and EIGER detectors, together with
rugnux, its program for processing stored diffraction data - rotation and serial, macromolecular
and small-molecule - from images to merged reflections.
All documentation is now placed in docs/ subdirectory and for the current version hosted on Jungfraujoch Read The Docs page.